(2-hexadecanamido-4-nitrophenoxy)[2-(trimethylazaniumyl)ethoxy]phosphinic acid oxidanide

• ChemBase编号: 169908
• 分子式: C27H50N3O8P
• 平均质量: 575.674961
• 单一同位素质量: 575.33355221
• SMILES: C(CCCCCCCCCCCCCC(=O)Nc1cc(ccc1OP(=O)(OCC[N+](C)(C)C)O)[N+](=O)[O-])C.[OH-]
• Canonical SMILES: CCCCCCCCCCCCCCCC(=O)Nc1cc(ccc1OP(=O)(OCC[N+](C)(C)C)O)[N+](=O)[O-].[OH-]
• InChI: InChI=1S/C27H48N3O7P.H2O/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-27(31)28-25-23-24(29(32)33)19-20-26(25)37-38(34,35)36-22-21-30(2,3)4;/h19-20,23H,5-18,21-22H2,1-4H3,(H-,28,31,34,35);1H2
• InChIKey: CDTKXKMMWVIQDN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (2-hexadecanamido-4-nitrophenoxy)[2-(trimethylazaniumyl)ethoxy]phosphinic acid oxidanide
• IUPAC传统名: 2-hexadecanamido-4-nitrophenoxy(2-(trimethylammonio)ethoxy)phosphinic acid oxidanide
• 别名: 2-[[hydroxy[4-nitro-2-[(1-oxohexadecyl)amino]phenoxy]phosphinyl]oxy]-N,N,N-trimethyl-ethanaminium Hydroxide; 2-(N-Hexadecanoylamino)-4-nitrophenylphosphocholine Hydroxide

登记号

• CAS号: 60438-73-5
• PubChem SID: 162264040
• PubChem CID: 173737

理论计算性质

• Acid pKa: 1.292133
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 5.5812817
• LogD (pH = 7.4): 5.581298
• Log P: 3.557707
• 摩尔折射率: 163.9544 cm^3
• 极化性: 58.65636 Å^3
• 极化表面积: 130.68 Å^2
• 可自由旋转的化学键: 22
• 里宾斯基五规则: false

分子性质

理化性质

• 溶解度: DMSO; Methanol; Water
• 外观: Off-White to Pale Yellow Solid
• 熔点: 165-169°C

安全信息

• 保存条件: -20°C Freezer
• 保存注意事项: Hygroscopic

详细说明

Toronto Research Chemicals - H293580

Reported to be useful in detection and diagnosis of Niemann-Pick disease in humans.

参考文献

• Brady, R.O., et al.: Proc. Natl. Acad. Sci. USA, 55, 366 (1966)
• Gal, A.E., et al.: New England J. Med., 293, 632 (1966)